[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

C32H46F3N2O6P — CID 68948949

IUPAC[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C=CP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C32H46F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(38)37-27(19-21-44(39,40)41)22-26-14-16-29(17-15-26)42-24-28-23-30(18-20-36-28)43-25-32(33,34)35/h14-21,23,27H,2-13,22,24-25H2,1H3,(H,37,38)(H2,39,40,41)/t27-/m1/s1
InChIKeyRJPNSJIIUFLVLJ-HHHXNRCGSA-N
MW642.70 g/mol
LogP8.02
Rot. Bonds22

About [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (PubChem CID 68948949) has the molecular formula C32H46F3N2O6P and a molecular weight of 642.70 g/mol. Its IUPAC name is [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
PubChem CID68948949
Molecular FormulaC32H46F3N2O6P
Molecular Weight642.70 g/mol
Exact Mass642.30
IUPAC Name[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C=CP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C32H46F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(38)37-27(19-21-44(39,40)41)22-26-14-16-29(17-15-26)42-24-28-23-30(18-20-36-28)43-25-32(33,34)35/h14-21,23,27H,2-13,22,24-25H2,1H3,(H,37,38)(H2,39,40,41)/t27-/m1/s1
InChIKeyRJPNSJIIUFLVLJ-HHHXNRCGSA-N
XLogP8.02
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The IUPAC name of [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (CID 68948949) is [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The canonical SMILES for [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is CCCCCCCCCCCCCC(=O)N[C@H](C=CP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1.
What is the InChIKey of [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The InChIKey is RJPNSJIIUFLVLJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H46F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(38)37-27(19-21-44(39,40)41)22-26-14-16-29(17-15-26)42-24-28-23-30(18-20-36-28)43-25-32(33,34)35/h14-21,23,27H,2-13,22,24-25H2,1H3,(H,37,38)(H2,39,40,41)/t27-/m1/s1.
What are the key properties of [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid has a molecular weight of 642.70 g/mol, XLogP of 8.02, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is sourced from PubChem (CID 68948949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).